.Dd June 2, 2012
.Os "Open Babel" 2.3
.Dt obspectrophore 1 URM
.Sh NAME
.Nm obspectrophore
.Nd "SPECTROPHORE calculator"
.Sh SYNOPSIS
.Nm
.Op Ar options
.Fl i Ar input_file
.Pp
.Nm
.Op Fl u | h
.Sh DESCRIPTION
.Nm
can be used to generate Spectrophores, which are one-dimensional
descriptors generated from the property fields surrounding the molecules.
This technology allows the accurate description of molecules in terms of
their surface properties or fields. Comparison of molecules property fields
provides a robust structure-independent method of aligning actives from
different chemical classes. When applied to molecules such as ligands and
drugs, Spectrophores can be used as powerful molecular descriptors in the
fields of chemoinformatics, virtual screening, and QSAR modeling.
.Sh OPTIONS
.Bl -tag -width flag
.It Fl i Ar file
Specifies the molecular input file from which Spectrophores are to be
calculated. The filetype is automatically detected from the file extension.
.It Fl n Ar value
Specifies the kind of normalization that should be performed. Valid values
are (without quotes): \fINo\fR (default), \fIZeroMean\fR, \fIUnitStd\fR and
\fIZeroMeanAndUnitStd\fR.
.It Fl a Ar value
Specifies the required accuracy expressed as the angular stepsize. Only the
following discrete values are allowed:
.Ar 1 | 2 | 5 | 10 | 15 | 20 No (default) | Ar 30 | 36 | 45 | 60
.It Fl s Ar value
Specifies the kind of cages that should be used in terms of the underlying
pointgroup: P1 or P-1. Valid values are (without quotes): \fINo\fR (default),
\fIUnique\fR, \fIMirror\fR and \fIAll\fR.
.It Fl r Ar value
Specifies the required resolution expressed as a real positive number. The
default value is \fI3.0\fR Angstrom. Negative values or a value equal
to 0 generate an error message.
.It Fl u
Display implementation details.
.It Fl h
Display help message.
.El
.Sh SEE ALSO
.Xr babel 1 .
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Sh AUTHORS
.An -nosplit
Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck ,
and innumerable others who have contributed fixes and additions.
For more contributors to Open Babel, see
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 2005-2010 by Silicos NV
.Pp
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
.Pp
The algorithm in this software has been covered by patent WO2009146735.
However, Silicos NV and the inventors of the above mentioned patent assure
that no patent infringment claims will be issued against individuals or
institutions that use this software under the GNU General Public License.
.Pp
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
